Hibrid QM/MM methods applied to electronic transport simulations of graphene: appl...
Study on Nonlinear and Charge Transport Properties of Multi-branched Molecules vi...
Computational and theoretical developments based on ab initio methods and the Dens...
Multi-user equipment approved in grant 2016/23891-6 high performace computational ...
Study of the direct method for calculating pKa for different multiprotic species f...
Ab initio simulations of electronic transport in disordered nanostructures